(Z)-2-(2-sulfanylideneethyl)icos-11-enoic acid

C22H40O2S — CID 88796009

IUPAC(Z)-2-(2-sulfanylideneethyl)icos-11-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCC(CC=S)C(=O)O
InChIInChI=1S/C22H40O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(19-20-25)22(23)24/h9-10,20-21H,2-8,11-19H2,1H3,(H,23,24)/b10-9-
InChIKeyMGJQJGCOKLMJIE-KTKRTIGZSA-N
MW368.63 g/mol
LogP7.50
Rot. Bonds19

About (Z)-2-(2-sulfanylideneethyl)icos-11-enoic acid

(Z)-2-(2-sulfanylideneethyl)icos-11-enoic acid (PubChem CID 88796009) has the molecular formula C22H40O2S and a molecular weight of 368.63 g/mol. Its IUPAC name is (Z)-2-(2-sulfanylideneethyl)icos-11-enoic acid.

Molecular Properties

Compound Name(Z)-2-(2-sulfanylideneethyl)icos-11-enoic acid
PubChem CID88796009
Molecular FormulaC22H40O2S
Molecular Weight368.63 g/mol
Exact Mass368.27
IUPAC Name(Z)-2-(2-sulfanylideneethyl)icos-11-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCC(CC=S)C(=O)O
InChIInChI=1S/C22H40O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(19-20-25)22(23)24/h9-10,20-21H,2-8,11-19H2,1H3,(H,23,24)/b10-9-
InChIKeyMGJQJGCOKLMJIE-KTKRTIGZSA-N
XLogP7.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(2-sulfanylideneethyl)icosanoic acid
CID 88795713
2-icos-11-enyltetracos-15-enoic acid
CID 54547643
(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 87920196
2-[(Z)-tetradec-7-enyl]icosanoic acid
CID 56844148
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
2-dodec-6-enylbutanedioic acid
CID 174779156
2-[(E)-dodec-5-enyl]butanedioic acid
CID 101277904
16-methyl-2-octadecyldocos-13-enoic acid
CID 174214728
13-methyl-2-tetradecyltetracos-15-enoic acid
CID 174214891
(Z)-2-(2-chloroethyl)docos-13-enoic acid
CID 175201489
(E)-2-ethyldodec-6-enoic acid
CID 169209778
2-dodecyloctadeca-9,12,15-trienoic acid
CID 54256759

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2-sulfanylideneethyl)icos-11-enoic acid?
The IUPAC name of (Z)-2-(2-sulfanylideneethyl)icos-11-enoic acid (CID 88796009) is (Z)-2-(2-sulfanylideneethyl)icos-11-enoic acid.
What is the SMILES notation for (Z)-2-(2-sulfanylideneethyl)icos-11-enoic acid?
The canonical SMILES for (Z)-2-(2-sulfanylideneethyl)icos-11-enoic acid is CCCCCCCC/C=C\CCCCCCCCC(CC=S)C(=O)O.
What is the InChIKey of (Z)-2-(2-sulfanylideneethyl)icos-11-enoic acid?
The InChIKey is MGJQJGCOKLMJIE-KTKRTIGZSA-N. The full InChI is InChI=1S/C22H40O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(19-20-25)22(23)24/h9-10,20-21H,2-8,11-19H2,1H3,(H,23,24)/b10-9-.
What are the key properties of (Z)-2-(2-sulfanylideneethyl)icos-11-enoic acid?
(Z)-2-(2-sulfanylideneethyl)icos-11-enoic acid has a molecular weight of 368.63 g/mol, XLogP of 7.50, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2-sulfanylideneethyl)icos-11-enoic acid is sourced from PubChem (CID 88796009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).